AURORAFEINCHEMIE-ZINC04721345

MMsINC code: MMs00470339

• Type: Tautomer
• Formula: C₄H₈ClN
• SMILES: ClC\C=C/CN
• InChI: InChI=1/C4H8ClN/c5-3-1-2-4-6/h1-2H,3-4,6H2/b2-1-

Potential Energy
Epot(MMFF94)=15.8412 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 105.568 g/mol
• logS: -0.553
• SlogP: 0.7401
• Reactive groups: 1

Topological Properties

• Globularity: 0.160641
• Sterimol/B1: 2.54649
• Sterimol/B2: 2.57178
• Sterimol/B3: 3.20443
• Sterimol/B4: 3.67266
• Sterimol/L: 9.56159

Surface and Volume Properties

• Accessible surface: 282.103
• Positive charged surface: 167.433
• Negative charged surface: 114.67
• Volume: 105.5
• Hydrophobic surface: 99.3243
• Hydrophilic surface: 182.7787

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1